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l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb

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+# IT4Innovations 2017
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '17Jan2018'
+versionsuffix = '-CUDA'
+
+
+homepage = 'http://lammps.sandia.gov'
+description = """LAMMPS is a classical molecular dynamics code,
+and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
+Has potentials for solid-state materials (metals, semiconductors) and soft
+matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
+It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
+meso, or continuum scale.
+"""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+
+source_urls = ['https://github.com/lammps/lammps/archive']
+
+sources = ['patch_17Jan2018.tar.gz']
+
+dependencies = [
+    ('tbb', '2017.6.196', '', True),
+    ('CUDA', '9.0.176', '', True),
+]
+
+builddependencies = [
+    ('Python', '2.7.13', '-base', True),
+]
+
+commands = "cd src && make lib-gpu args='-b' && make yes-gpu && "
+commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
+commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
+commands += "make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
+commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
+commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', commands)]
+
+files_to_copy = [
+        (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'